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| SMILES: | s1cccc1C1[NH+](CCC1)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 |
| InChI: | InChI=1/C23H23N3O2S/c27-22(16-26-14-6-12-20(26)21-13-7-15-29-21)25-19-11-5-4-10-18(19)23(28)24-17-8-2-1-3-9-17/h1-5,7-11,13,15,20H,6,12,14,16H2,(H,24,28)(H,25,27)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.6341 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.53 g/mol | logS: -5.55741 | SlogP: 3.4544 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104687 | Sterimol/B1: 2.43555 | Sterimol/B2: 4.52598 | Sterimol/B3: 5.37982 | |||
| Sterimol/B4: 10.6368 | Sterimol/L: 17.4356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.42 | Positive charged surface: 414.827 | Negative charged surface: 284.593 | Volume: 395.375 | |||
| Hydrophobic surface: 636.915 | Hydrophilic surface: 62.505 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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